CID 19460

1,7-octadiene

Structural Information

Molecular Formula
C8H14
SMILES
C=CCCCCC=C
InChI
InChI=1S/C8H14/c1-3-5-7-8-6-4-2/h3-4H,1-2,5-8H2
InChIKey
XWJBRBSPAODJER-UHFFFAOYSA-N
Compound name
octa-1,7-diene
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

26
References

38112
Patents

110.10955 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 111.11683 124.2
[M+Na]+ 133.09877 131.2
[M-H]- 109.10227 124.3
[M+NH4]+ 128.14337 147.3
[M+K]+ 149.07271 129.5
[M+H-H2O]+ 93.106810 120.0
[M+HCOO]- 155.10775 147.8
[M+CH3COO]- 169.12340 171.7
[M+Na-2H]- 131.08422 130.6
[M]+ 110.10900 124.9
[M]- 110.11010 124.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe